3-[(propan-2-yloxy)methyl]aniline

• ChemBase ID: 264102
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: O(Cc1cc(N)ccc1)C(C)C
• Canonical SMILES: CC(OCc1cccc(c1)N)C
• InChI: InChI=1S/C10H15NO/c1-8(2)12-7-9-4-3-5-10(11)6-9/h3-6,8H,7,11H2,1-2H3
• InChIKey: ZWDPFIGGOSWBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yloxy)methyl]aniline
• IUPAC Traditional name: 3-(isopropoxymethyl)aniline
• Synonyms: 3-[(propan-2-yloxy)methyl]aniline

Database IDs

• MDL Number: MFCD09808024
• PubChem SID: 164320012
• PubChem CID: 20525454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7681171
• LogD (pH = 7.4): 1.7931508
• Log P: 1.7934796
• Molar Refractivity: 51.4929 cm^3
• Polarizability: 19.530537 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.411

Product Information

• Purity: 95%